相关论文: TorchMD-NET: Equivariant Transformers for Neural N…

In this work we investigate how to achieve equivariance to input transformations in deep networks, purely from data, without being given a model of those transformations. Convolutional Neural Networks (CNNs), for example, are equivariant to…

Convolutional neural network (CNN) has achieved impressive success in computer vision during the past few decades. The image convolution operation helps CNNs to get good performance on image-related tasks. However, it also has high…

Accurate workload prediction and advanced resource reservation are indispensably crucial for managing dynamic cloud services. Traditional neural networks and deep learning models frequently encounter challenges with diverse,…

Deep Neural Networks (DNNs) have demonstrated remarkable performance across various domains, including computer vision and natural language processing. However, they often struggle to accurately quantify the uncertainty of their…

Neural networks that incorporate geometric relationships respecting SE(3) group transformations (e.g. rotations and translations) are increasingly important in molecular applications, such as molecular property prediction, protein structure…

Machine-learning (ML) interatomic potentials (IPs) trained on first-principles datasets are becoming increasingly popular since they promise to treat larger system sizes and longer time scales, compared to the {\em ab initio} techniques…

Current model quantization methods have shown their promising capability in reducing storage space and computation complexity. However, due to the diversity of quantization forms supported by different hardware, one limitation of existing…

Artificial neural networks have achieved great success in many fields ranging from image recognition to video understanding. However, its high requirements for computing and memory resources have limited further development on processing…

Equivariant Graph Neural Networks (GNNs) have significantly advanced the modeling of 3D molecular structure by leveraging group representations. However, their message passing, heavily relying on Clebsch-Gordan tensor product convolutions,…

In Reinforcement Learning (RL), Convolutional Neural Networks(CNNs) have been successfully applied as function approximators in Deep Q-Learning algorithms, which seek to learn action-value functions and policies in various environments.…

Quantum machine learning (QML) holds promise for computational advantage, yet progress on real-world tasks is hindered by classical preprocessing and noisy devices. We introduce ViT-QCNN-FT, a hybrid framework that integrates a fine-tuned…

Jet tagging techniques that make use of deep learning show great potential for improving physics analyses at colliders. One such method is the Energy Flow Network (EFN) - a recently introduced neural network architecture that represents…

In many computer vision tasks, we expect a particular behavior of the output with respect to rotations of the input image. If this relationship is explicitly encoded, instead of treated as any other variation, the complexity of the problem…

Quantum computers have the potential to revolutionize diverse fields, including quantum chemistry, materials science, and machine learning. However, contemporary quantum computers experience errors that often cause quantum programs run on…

Accurate prediction of diverse chemical properties is crucial for advancing molecular design and materials discovery. Here we present a versatile approach that uses the intermediate information of a universal neural network potential as a…

Graph neural networks excel at modeling pairwise interactions, but they cannot flexibly accommodate higher-order interactions and features. Topological deep learning (TDL) has emerged recently as a promising tool for addressing this issue.…

A fault-tolerant quantum computation requires an efficient means to detect and correct errors that accumulate in encoded quantum information. In the context of machine learning, neural networks are a promising new approach to quantum error…

The study of structure-spectrum relationships is essential for spectral interpretation, impacting structural elucidation and material design. Predicting spectra from molecular structures is challenging due to their complex relationships.…

Molecular modeling is an important topic in drug discovery. Decades of research have led to the development of high quality scalable molecular force fields. In this paper, we show that neural networks can be used to train a universal…

We report a new deep learning message passing network that takes inspiration from Newton's equations of motion to learn interatomic potentials and forces. With the advantage of directional information from trainable latent force vectors,…